Описание: Many use Density Functional Theory (DFT) programs as black-box tools without having a quantum theoretical background or a concise knowledge about the strength and weaknesses of this approach. This text is designed to bridge the gap and to guide the non-expert user.
Автор: Takao Tsuneda Название: Density Functional Theory in Quantum Chemistry ISBN: 4431548246 ISBN-13(EAN): 9784431548249 Издательство: Springer Рейтинг: Цена: 15672.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: This book examines density functional theory based on the foundation of quantum chemistry. Unconventional in approach, it reviews basic concepts, then describes the physical meanings of state-of-the-art exchange-correlation functionals and their corrections.
Автор: Jan K. Labanowski; Jan W. Andzelm Название: Density Functional Methods in Chemistry ISBN: 1461278090 ISBN-13(EAN): 9781461278092 Издательство: Springer Рейтинг: Цена: 14365.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Even the simplest approximation of DF, the local spin density method (LSD), yields molecular structures typical of ab initio correlated methods. However, DF`s greatest advantage is that it can be applied to much larger systems than those approachable by tradition- al ab initio methods, especially when compared with correlated ab initio methods.
Автор: D.E. Ellis Название: Density Functional Theory of Molecules, Clusters, and Solids ISBN: 9401042187 ISBN-13(EAN): 9789401042185 Издательство: Springer Рейтинг: Цена: 26122.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Rapid advances are taking place in the application of density functional theory (DFT) to describe complex electronic structures, to accurately treat large systems and to predict physical and chemical properties.
Автор: Eugene S. Kryachko; Eduardo V. Lude?a Название: Energy Density Functional Theory of Many-Electron Systems ISBN: 9401073813 ISBN-13(EAN): 9789401073813 Издательство: Springer Рейтинг: Цена: 58774.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Автор: E.J. Baerends; R.F. Nalewajski; K. Burke; E. Ernze Название: Density Functional Theory I ISBN: 366214834X ISBN-13(EAN): 9783662148341 Издательство: Springer Рейтинг: Цена: 16979.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Автор: John F. Dobson; Giovanni Vignale; Mukunda P. Das Название: Electronic Density Functional Theory ISBN: 1489903186 ISBN-13(EAN): 9781489903181 Издательство: Springer Рейтинг: Цена: 26122.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Proceedings of an International Workshop held in Nathan, Australia, July 14-19, 1996
Описание: Other topics covered include a study of some simple one dimensional basis sets and the presentation of two methods for band structure calculation using localized basis sets, both of which have important implications for the use of localized basis sets within LS-DFT.
Автор: Viraht Sahni Название: Quantal Density Functional Theory II ISBN: 3642425410 ISBN-13(EAN): 9783642425417 Издательство: Springer Рейтинг: Цена: 19589.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: This book is on approximation methods and applications of QDFT, a new local effective-potential-energy theory of electronic structure. Approximation methods incorporating different electron correlations, as well as many-body perturbation theory, are developed.
Описание: Other topics covered include a study of some simple one dimensional basis sets and the presentation of two methods for band structure calculation using localized basis sets, both of which have important implications for the use of localized basis sets within LS-DFT.
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